[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

C20H16FN3O5S2 — CID 27115896

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESO=C(COC(=O)c1c(-n2cccc2)sc2c1CCSC2)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16FN3O5S2/c21-14-4-3-12(9-15(14)24(27)28)22-17(25)10-29-20(26)18-13-5-8-30-11-16(13)31-19(18)23-6-1-2-7-23/h1-4,6-7,9H,5,8,10-11H2,(H,22,25)
InChIKeyHNKVOWHIFIWKNE-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.17
Rot. Bonds6

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (PubChem CID 27115896) has the molecular formula C20H16FN3O5S2 and a molecular weight of 461.50 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
PubChem CID27115896
Molecular FormulaC20H16FN3O5S2
Molecular Weight461.50 g/mol
Exact Mass461.05
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
SMILESO=C(COC(=O)c1c(-n2cccc2)sc2c1CCSC2)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16FN3O5S2/c21-14-4-3-12(9-15(14)24(27)28)22-17(25)10-29-20(26)18-13-5-8-30-11-16(13)31-19(18)23-6-1-2-7-23/h1-4,6-7,9H,5,8,10-11H2,(H,22,25)
InChIKeyHNKVOWHIFIWKNE-UHFFFAOYSA-N
XLogP4.17
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 2393523
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate
CID 2715186
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2444874
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 32750569
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2380188
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2342714
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2505184
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 42966204
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3938560
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 27751339

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate (CID 27115896) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is O=C(COC(=O)c1c(-n2cccc2)sc2c1CCSC2)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
The InChIKey is HNKVOWHIFIWKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O5S2/c21-14-4-3-12(9-15(14)24(27)28)22-17(25)10-29-20(26)18-13-5-8-30-11-16(13)31-19(18)23-6-1-2-7-23/h1-4,6-7,9H,5,8,10-11H2,(H,22,25).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate has a molecular weight of 461.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate is sourced from PubChem (CID 27115896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).